The Car-Parrinello method turned 25 recently. ETH Life describes how Roberto Car and Michele Parrinello developed this groundbreaking method for computer simulation, which allowed the first quantum mechanical calculation of the molecular state – “ab initio”.
In the 1980s, the dynamics of the molecules was calculated empirically, even though it was theoretically possible to calculate in an approximate manner the actual quantum mechanical molecule conditions “ab initio”, i.e. without using any concrete measurements, by applying the so-called Born-Oppenheimer approximation (BO approximation). The BO approximation method, however, was time-consuming and needed a computer capacity that was not available at the time.
To me, HPC has always been about people like this who take on intractable problems. The two scientists have won numerous prestigious awards for their development, including the Dirac Medal in 2009. The article describing the method published 25 years ago in “Physical Review Letters” was reportedly one of the most frequently cited interdisciplinary papers of all time.
At tip of the hat goes to the Swiss hpc-ch blog for pointing us to this story.